Natural Product: ENC000934

NPs Basic Information

Download MOL File
Name
Flaviolin
Molecular Formula C10H6O5
IUPAC Name*
4,5,7-trihydroxynaphthalene-1,2-dione
SMILES
C1=C(C=C(C2=C1C(=O)C(=O)C=C2O)O)O
InChI
InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-13H
InChIKey
XNPCAGMCQDGQKK-UHFFFAOYSA-N
Synonyms
Flaviolin; 479-05-0; 4,5,7-trihydroxynaphthalene-1,2-dione; 2,5,7-TRIHYDROXYNAPHTHOQUINONE; CHEBI:42646; 1,4-Naphthalenedione, 2,5,7-trihydroxy-; TH7ZC8J7OE; 2,5,7-Trihydroxy-1,4-naphthalenedione; 2,5,7-trihydroxynaphthalene-1,4-dione; UNII-TH7ZC8J7OE; SCHEMBL703160; SCHEMBL2315695; CHEMBL1232770; DTXSID60963960; BDBM50487951; 2,5,7-trihydroxy-1,4-naphthoquinone; DB02521; C18012; Q27093505; 2,5,7-TRIHYDROXY-1,4-DIHYDRONAPHTHALENE-1,4-DIONE
CAS 479-05-0
PubChem CID 160478
ChEMBL ID CHEMBL1232770
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthoquinones
          • Direct Parent: Naphthoquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 206.15 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.699 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.013 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.458
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.047 Plasma Protein Binding (PPB): 78.77%
Volume Distribution (VD): 0.78 Fu: 23.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.783 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.727
CYP2D6-inhibitor: 0.072 CYP2D6-substrate: 0.155
CYP3A4-inhibitor: 0.441 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 12.869 Half-life (T1/2): 0.757

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.935 AMES Toxicity: 0.683
Rat Oral Acute Toxicity: 0.167 Maximum Recommended Daily Dose: 0.084
Skin Sensitization: 0.841 Carcinogencity: 0.107
Eye Corrosion: 0.318 Eye Irritation: 0.971
Respiratory Toxicity: 0.354
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002929 0.531 D07MGA 0.347
ENC000094 0.516 D07EXH 0.333
ENC002296 0.516 D04AIT 0.324
ENC000335 0.500 D0K8KX 0.316
ENC001058 0.492 D03GET 0.267
ENC001929 0.464 D0R6BI 0.238
ENC000935 0.464 D0Y7PG 0.237
ENC005602 0.449 D08LFZ 0.236
ENC001971 0.449 D0YF3X 0.235
ENC002031 0.448 D00KRE 0.235
*Note: the compound similarity was calculated by RDKIT.